methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate

C21H26O10S — CID 101180163

IUPACmethyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](CO)OC(C)=O)O1
InChIInChI=1S/C21H26O10S/c1-12(23)28-16-10-21(20(26)27-4,32-15-8-6-5-7-9-15)31-19(18(16)30-14(3)25)17(11-22)29-13(2)24/h5-9,16-19,22H,10-11H2,1-4H3/t16-,17-,18-,19-,21-/m1/s1
InChIKeyGZXIHBXQTBVFJU-DRJBRKBZSA-N
MW470.50 g/mol
LogP1.22
Rot. Bonds8

About methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate

methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 101180163) has the molecular formula C21H26O10S and a molecular weight of 470.50 g/mol. Its IUPAC name is methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate
PubChem CID101180163
Molecular FormulaC21H26O10S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC Namemethyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](CO)OC(C)=O)O1
InChIInChI=1S/C21H26O10S/c1-12(23)28-16-10-21(20(26)27-4,32-15-8-6-5-7-9-15)31-19(18(16)30-14(3)25)17(11-22)29-13(2)24/h5-9,16-19,22H,10-11H2,1-4H3/t16-,17-,18-,19-,21-/m1/s1
InChIKeyGZXIHBXQTBVFJU-DRJBRKBZSA-N
XLogP1.22
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 122416954
methyl (2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11467742
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
CID 100988212
methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 124577919
methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101171937
methyl (5R,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 70671200
methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 58153184
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10984949
methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 157266373
methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164574964
methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate
CID 71121697
methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
CID 101122344

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate (CID 101180163) is methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]([C@@H](CO)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is GZXIHBXQTBVFJU-DRJBRKBZSA-N. The full InChI is InChI=1S/C21H26O10S/c1-12(23)28-16-10-21(20(26)27-4,32-15-8-6-5-7-9-15)31-19(18(16)30-14(3)25)17(11-22)29-13(2)24/h5-9,16-19,22H,10-11H2,1-4H3/t16-,17-,18-,19-,21-/m1/s1.
What are the key properties of methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 101180163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).